(5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxo-6-phenylhexanamide

C41H42FN5O8 — CID 163956227

About (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxo-6-phenylhexanamide

(5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxo-6-phenylhexanamide (PubChem CID 163956227) has the molecular formula C41H42FN5O8 and a molecular weight of 751.81 g/mol. Its IUPAC name is (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxo-6-phenylhexanamide.

Molecular Properties

• Compound Name: (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxo-6-phenylhexanamide
• PubChem CID: 163956227
• Molecular Formula: C41H42FN5O8
• Molecular Weight: 751.81 g/mol
• Exact Mass: 751.30
• IUPAC Name: (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxo-6-phenylhexanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)CCC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)CN)CC3
• InChI: InChI=1S/C41H42FN5O8/c1-3-41(54)27-16-32-38-25(19-47(32)39(52)26(27)20-55-40(41)53)37-29(11-10-24-21(2)28(42)17-31(46-38)36(24)37)44-35(51)14-12-33(49)30(15-22-7-5-4-6-8-22)45-34(50)13-9-23(48)18-43/h4-8,16-17,29-30,54H,3,9-15,18-20,43H2,1-2H3,(H,44,51)(H,45,50)/t29?,30-,41+/m1/s1
• InChIKey: RRPFATHCWWKDJC-GVICMSGNSA-N
• XLogP: 3.02
• TPSA: 199.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.81
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxo-6-phenylhexanamide?

The IUPAC name of (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxo-6-phenylhexanamide (CID 163956227) is (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxo-6-phenylhexanamide.

What is the SMILES notation for (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxo-6-phenylhexanamide?

The canonical SMILES for (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxo-6-phenylhexanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)CCC(=O)[C@@H](Cc1ccccc1)NC(=O)CCC(=O)CN)CC3.

What is the InChIKey of (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxo-6-phenylhexanamide?

The InChIKey is RRPFATHCWWKDJC-GVICMSGNSA-N. The full InChI is InChI=1S/C41H42FN5O8/c1-3-41(54)27-16-32-38-25(19-47(32)39(52)26(27)20-55-40(41)53)37-29(11-10-24-21(2)28(42)17-31(46-38)36(24)37)44-35(51)14-12-33(49)30(15-22-7-5-4-6-8-22)45-34(50)13-9-23(48)18-43/h4-8,16-17,29-30,54H,3,9-15,18-20,43H2,1-2H3,(H,44,51)(H,45,50)/t29?,30-,41+/m1/s1.

What are the key properties of (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxo-6-phenylhexanamide?

(5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxo-6-phenylhexanamide has a molecular weight of 751.81 g/mol, XLogP of 3.02, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(5-amino-4-oxopentanoyl)amino]-N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 163956227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).